Chemical ID: 5702564

Cn1c(nnc1SCc2ccc(cc2)C(=O)OC)c3ccc(cc3)Cl
Chemical ID:
5702564
Name [?]:
methyl 4-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)C(=O)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H16ClN3O2S/c1-22-16(13-7-9-15(19)10-8-13)20-21-18(22)25-11-12-3-5-14(6-4-12)17(23)24-2/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,10,14,11,13,20,24,21,23,8,9,19,12,22,3,15,6,25,4,5,2,16,17,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCNNCSCCCCCCCCOOCCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s3;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16ClN3O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.3464
Area:596.077
Solvation:-2.55556
Coulombic:-35.2626
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:373.857
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.06
LogP (Chemaxon):4.27

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Descriptor Annotations

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